(4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

C25H24N2O3 — CID 135911308

About (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

(4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 135911308) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
• PubChem CID: 135911308
• Molecular Formula: C25H24N2O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.18
• IUPAC Name: (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(C)c2)cc1
• InChI: InChI=1S/C25H24N2O3/c1-14-5-4-6-17(11-14)23-22-15(2)27-30-25(22)26-20-12-18(13-21(28)24(20)23)16-7-9-19(29-3)10-8-16/h4-11,18,23,26H,12-13H2,1-3H3/t18-,23+/m1/s1
• InChIKey: MWLCEVSNBILXBZ-JPYJTQIMSA-N
• XLogP: 5.26
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?

The IUPAC name of (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 135911308) is (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

What is the SMILES notation for (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?

The canonical SMILES for (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2cccc(C)c2)cc1.

What is the InChIKey of (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?

The InChIKey is MWLCEVSNBILXBZ-JPYJTQIMSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-14-5-4-6-17(11-14)23-22-15(2)27-30-25(22)26-20-12-18(13-21(28)24(20)23)16-7-9-19(29-3)10-8-16/h4-11,18,23,26H,12-13H2,1-3H3/t18-,23+/m1/s1.

What are the key properties of (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?

(4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 400.48 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-7-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135911308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).